Dear all, I am studying electronic structure of quantum dots using castep. And I would like to passivate the dangling bonds with hydrogen atoms, but as mentioned in the attached papers,there are two kinds of hydrogen atoms,real one and pseudo one.I think the usual way in castep is using real hydrogen atoms. And I would like to know whether we can use pseudo one in castep?
The hydrogen bonding expresses as a sum of charge-charge interactions and van der Waals interactions. Since hydrogen bonds are short-range interactions, and very directional as well, usually you just want to let it happen in a molecular dynamics simulation. Materials Studio does offer a tool to visually label what might be a hydrogen bond (due to angle + direction).
see
https://www.youtube.com/watch?v=PcexcmMxyAQ
https://www.youtube.com/watch?v=c1klTPfhJV8
Hadi Jabbar Alagealy Thank you,Sir.I have figure out this question.Pseudo-hydrogen has different pseudopotential file with the real one,and there are no pseudopotential files for pseudohydrogen atoms in castep,so castep doesn't support the calculations woth pseudohydrogen.
Hello,
just a hint: There is a dedicated community for Materials Studio available via the BIOVIA web site:
https://www.3ds.com/products-services/biovia/communities/
This is a very helpful source for all Materials Studio users...
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